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The Te-Te van der Waals-type secondary bond in stable mGeTe·nSb2Te3 (GST) pseudo-binary chalcogenides was investigated by means of ab initio calculations. The generalized gradient approximation of Perdew-Burke-Ernzerhof pseudopotential describes the Te-Te secondary bond very well. Whereas the local density approximation pseudopotential over-estimates the bond energy by underestimating the repulsive forces between the adjacent Te atoms. The electron localization function illustrates the chemical bonding nature of the Te-Te secondary bond. Our present results will shed insights on the secondary bonds in GST phase change materials. © (2015) Trans Tech Publications, Switzerland.
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ISSN： 0255-5476
Year： 2015
Volume： 817
Page： 778-783
Language： English
0 . 3 9 9
JCR@2005
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ESI Highly Cited Papers on the List： 0 Unfold All
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30 Days PV： 2
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